2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C44H28N4O12 — CID 132501900

IUPAC2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NC(=O)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C5=O
InChIInChI=1S/C44H28N4O12/c49-21-5-1-19(2-6-21)17-31(41(55)56)45-43(59)47-37(51)27-13-9-23-25-11-15-29-36-30(16-12-26(34(25)36)24-10-14-28(38(47)52)35(27)33(23)24)40(54)48(39(29)53)44(60)46-32(42(57)58)18-20-3-7-22(50)8-4-20/h1-16,31-32,49-50H,17-18H2,(H,45,59)(H,46,60)(H,55,56)(H,57,58)
InChIKeyCHALGIIOJFTFRE-UHFFFAOYSA-N
MW804.72 g/mol
LogP5.15
Rot. Bonds8

About 2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 132501900) has the molecular formula C44H28N4O12 and a molecular weight of 804.72 g/mol. Its IUPAC name is 2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID132501900
Molecular FormulaC44H28N4O12
Molecular Weight804.72 g/mol
Exact Mass804.17
IUPAC Name2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NC(=O)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C5=O
InChIInChI=1S/C44H28N4O12/c49-21-5-1-19(2-6-21)17-31(41(55)56)45-43(59)47-37(51)27-13-9-23-25-11-15-29-36-30(16-12-26(34(25)36)24-10-14-28(38(47)52)35(27)33(23)24)40(54)48(39(29)53)44(60)46-32(42(57)58)18-20-3-7-22(50)8-4-20/h1-16,31-32,49-50H,17-18H2,(H,45,59)(H,46,60)(H,55,56)(H,57,58)
InChIKeyCHALGIIOJFTFRE-UHFFFAOYSA-N
XLogP5.15
TPSA248.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.72
LogP ≤ 55.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

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(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
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[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
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(2S)-2-[18-[(1S)-1-carboxy-2-phenylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3-phenylpropanoic acid
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(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 132501900) is 2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)NC(=O)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C5=O.
What is the InChIKey of 2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is CHALGIIOJFTFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O12/c49-21-5-1-19(2-6-21)17-31(41(55)56)45-43(59)47-37(51)27-13-9-23-25-11-15-29-36-30(16-12-26(34(25)36)24-10-14-28(38(47)52)35(27)33(23)24)40(54)48(39(29)53)44(60)46-32(42(57)58)18-20-3-7-22(50)8-4-20/h1-16,31-32,49-50H,17-18H2,(H,45,59)(H,46,60)(H,55,56)(H,57,58).
What are the key properties of 2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 804.72 g/mol, XLogP of 5.15, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[18-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 132501900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).